element(s): ['Nb', 'Ni'] AFLOW prototype label: AB2_hP24_194_ef_fgh Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8195', '3.260276', '0.094640355', '0.34331428', '0.62535379', '0.83455024'] model name: EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Nb', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0.09464035] [0.33333333 0.66666667 0.34331428] [0.33333333 0.66666667 0.62535379] [0.5 0. 0. ] [0.83455024 0.66910048 0.25 ]] spacegroup = 194 cell = [[4.8195, 0, 0], [-2.40975, 4.1738094335391, 0], [0, 0, 15.7129]] ========================================= Step Time Energy fmax BFGS: 0 13:05:30 -136.472643 0.4143 BFGS: 1 13:05:30 -136.487184 0.2469 BFGS: 2 13:05:30 -136.501130 0.1684 BFGS: 3 13:05:30 -136.503839 0.1619 BFGS: 4 13:05:30 -136.511570 0.1238 BFGS: 5 13:05:30 -136.513196 0.1087 BFGS: 6 13:05:30 -136.515309 0.0856 BFGS: 7 13:05:30 -136.517544 0.0784 BFGS: 8 13:05:30 -136.519813 0.0762 BFGS: 9 13:05:30 -136.520871 0.0423 BFGS: 10 13:05:30 -136.521308 0.0469 BFGS: 11 13:05:30 -136.521558 0.0343 BFGS: 12 13:05:30 -136.521711 0.0154 BFGS: 13 13:05:30 -136.521750 0.0093 BFGS: 14 13:05:30 -136.521755 0.0084 BFGS: 15 13:05:30 -136.521759 0.0079 BFGS: 16 13:05:30 -136.521767 0.0067 BFGS: 17 13:05:30 -136.521781 0.0083 BFGS: 18 13:05:30 -136.521800 0.0081 BFGS: 19 13:05:31 -136.521818 0.0093 BFGS: 20 13:05:31 -136.521831 0.0092 BFGS: 21 13:05:31 -136.521841 0.0070 BFGS: 22 13:05:31 -136.521849 0.0049 BFGS: 23 13:05:31 -136.521853 0.0026 BFGS: 24 13:05:31 -136.521854 0.0006 BFGS: 25 13:05:31 -136.521854 0.0001 BFGS: 26 13:05:31 -136.521854 0.0000 BFGS: 27 13:05:31 -136.521854 0.0000 BFGS: 28 13:05:31 -136.521854 0.0000 BFGS: 29 13:05:31 -136.521854 0.0000 Minimization converged after 29 steps. Maximum force component: 4.923025204549705e-09 eV/Angstrom Maximum stress component: 1.2369851520599894e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[2.44178416e-35 0.00000000e+00 9.34005558e-02] [5.97645970e-35 3.68633421e-36 5.93400556e-01] [0.00000000e+00 0.00000000e+00 9.06599444e-01] [2.87456608e-35 0.00000000e+00 4.06599444e-01] [3.33333333e-01 6.66666667e-01 3.43778929e-01] [6.66666667e-01 3.33333333e-01 8.43778929e-01] [6.66666667e-01 3.33333333e-01 6.56221071e-01] [3.33333333e-01 6.66666667e-01 1.56221071e-01] [3.33333333e-01 6.66666667e-01 6.25787608e-01] [6.66666667e-01 3.33333333e-01 1.25787608e-01] [6.66666667e-01 3.33333333e-01 3.74212392e-01] [3.33333333e-01 6.66666667e-01 8.74212392e-01] [5.00000000e-01 1.15698205e-35 0.00000000e+00] [1.00000000e+00 5.00000000e-01 6.67423098e-55] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.14142100e-35 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.36530597e-01 6.73061194e-01 2.50000000e-01] [3.26938806e-01 1.63469403e-01 2.50000000e-01] [8.36530597e-01 1.63469403e-01 2.50000000e-01] [1.63469403e-01 3.26938806e-01 7.50000000e-01] [6.73061194e-01 8.36530597e-01 7.50000000e-01] [1.63469403e-01 8.36530597e-01 7.50000000e-01]] cellpar = Cell([[4.805330279165174, 6.340593937672665e-19, -7.148653443225722e-38], [-2.402665139582587, 4.161538095331609, -1.3354558855352894e-37], [9.80208016867781e-37, 1.2951580586899321e-36, 15.642981456737223]]) forces = [[-4.93585572e-32 1.70983058e-32 2.10613555e-10] [ 1.31972984e-47 1.74377144e-47 2.10613555e-10] [-9.87171144e-33 1.70983058e-32 -2.10613555e-10] [-5.92302687e-32 3.41966116e-32 -2.10613555e-10] [ 5.67623408e-32 -1.66708481e-31 4.92302520e-09] [-3.94868458e-32 4.07595846e-46 4.92302520e-09] [-7.40378358e-33 6.41186467e-32 -4.92302520e-09] [-7.89736915e-32 -4.07611477e-46 -4.92302520e-09] [-1.43139816e-31 7.69423760e-32 8.02354027e-10] [ 6.91019801e-32 -8.54915289e-32 8.02354027e-10] [ 5.92302687e-32 -6.83932231e-32 -8.02354027e-10] [-8.88454030e-32 1.70983058e-32 -8.02354027e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.47787862e-26 -4.81026063e-09 -1.28543089e-31] [ 4.16580791e-09 2.40513032e-09 -1.60678861e-31] [-4.16580791e-09 2.40513032e-09 3.21357722e-32] [-4.47787862e-26 4.81026063e-09 2.57086177e-31] [-4.16580791e-09 -2.40513032e-09 2.57086177e-31] [ 4.16580791e-09 -2.40513032e-09 -2.57086177e-31]] stress = [-2.02396756e-11 -2.02396756e-11 1.23698515e-10 -3.15570069e-35 -5.46583392e-35 -4.64901123e-27] energy per atom = -5.688410579310094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0